N-[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide

C26H26ClN3O3 — CID 46356760

IUPACN-[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1ccc(OCc2cc(=O)n3cc(Cl)ccc3n2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H26ClN3O3/c27-19-1-6-23-28-21(10-24(31)30(23)14-19)15-33-22-4-2-20(3-5-22)29-25(32)26-11-16-7-17(12-26)9-18(8-16)13-26/h1-6,10,14,16-18H,7-9,11-13,15H2,(H,29,32)
InChIKeyUUCWPQAHULXFSR-UHFFFAOYSA-N
MW463.97 g/mol
LogP5.08
Rot. Bonds5

About N-[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide

N-[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide (PubChem CID 46356760) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is N-[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide
PubChem CID46356760
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC NameN-[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide
SMILESO=C(Nc1ccc(OCc2cc(=O)n3cc(Cl)ccc3n2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H26ClN3O3/c27-19-1-6-23-28-21(10-24(31)30(23)14-19)15-33-22-4-2-20(3-5-22)29-25(32)26-11-16-7-17(12-26)9-18(8-16)13-26/h1-6,10,14,16-18H,7-9,11-13,15H2,(H,29,32)
InChIKeyUUCWPQAHULXFSR-UHFFFAOYSA-N
XLogP5.08
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.97
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]-2-methylpropanamide
CID 22580522
1-[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]-3-(3-methoxyphenyl)urea
CID 46356780
N-[4-methyl-3-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]adamantane-1-carboxamide
CID 50793993
N-[3-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide
CID 46356353
2-[(4-chlorophenoxy)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2363789
7-bromo-2-[(4-chlorophenoxy)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 2385146
1-(2-chloro-4-methylphenyl)-3-[4-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
CID 46356637
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-ethoxybenzoate
CID 18199867
N-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzamide
CID 46355928
1-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]-3-(2-methylphenyl)urea
CID 46356697
1-(3-chloro-4-fluorophenyl)-3-[4-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
CID 46183564
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chlorobenzoate
CID 18199886

Frequently Asked Questions

What is the IUPAC name of N-[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide (CID 46356760) is N-[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide is O=C(Nc1ccc(OCc2cc(=O)n3cc(Cl)ccc3n2)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide?
The InChIKey is UUCWPQAHULXFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c27-19-1-6-23-28-21(10-24(31)30(23)14-19)15-33-22-4-2-20(3-5-22)29-25(32)26-11-16-7-17(12-26)9-18(8-16)13-26/h1-6,10,14,16-18H,7-9,11-13,15H2,(H,29,32).
What are the key properties of N-[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide?
N-[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide has a molecular weight of 463.97 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 46356760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).